ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

33815248

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.10	10.63	-104.31	1	7	0	79	393.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.10	8.28	-66.78	0	7	-1	78	392.382	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.10	8.61	-57.47	2	7	1	76	394.398	4	↓ MOL2 SDF SMILES Flexibase

33815249

Analogs

34603728
34603729
5930098

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.32	9.72	-103.51	2	7	0	91	407.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	8.54	-66.78	1	7	-1	87	406.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	7.71	-57.16	3	7	1	88	408.425	4	↓ MOL2 SDF SMILES Flexibase

33815250

Analogs

34603728
34603729
5930098

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.32	9.66	-101.99	2	7	0	91	407.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	8.54	-67.24	1	7	-1	87	406.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	7.65	-55.21	3	7	1	88	408.425	4	↓ MOL2 SDF SMILES Flexibase

33815251

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.32	9.81	-102.15	2	7	0	91	407.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	8.54	-67.3	1	7	-1	87	406.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	7.8	-55.25	3	7	1	88	408.425	4	↓ MOL2 SDF SMILES Flexibase

33815252

Analogs

34603728
34603729
3607120

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.53	9.88	-106.24	2	7	0	91	407.417	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	8.64	-66.96	1	7	-1	87	406.409	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	7.86	-59.67	3	7	1	88	408.425	5	↓ MOL2 SDF SMILES Flexibase

33815253

Analogs

34603728
34603729
3607120

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.53	9.99	-101.84	2	7	0	91	407.417	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	8.89	-67.72	1	7	-1	87	406.409	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	7.98	-55.54	3	7	1	88	408.425	5	↓ MOL2 SDF SMILES Flexibase

33815254

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.06	9.22	-106.61	2	7	0	91	411.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.06	7.96	-67.74	1	7	-1	87	410.372	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.80	8.12	-82.21	3	7	1	94	412.388	4	↓ MOL2 SDF SMILES Flexibase

33815255

Analogs

34603728
34603729
3607120

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.06	9.33	-103.52	2	7	0	91	411.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.06	8.1	-68.09	1	7	-1	87	410.372	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.80	7.98	-84.91	3	7	1	94	412.388	4	↓ MOL2 SDF SMILES Flexibase

33815256

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.22	8.02	-68.75	1	7	-1	87	428.362	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	6.01	-16.62	2	7	0	84	429.37	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	7.29	-65.03	3	7	1	88	430.378	5	↓ MOL2 SDF SMILES Flexibase

33815257

Analogs

34603728
34603729
3607120

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.22	8.24	-67.41	1	7	-1	87	428.362	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	6.23	-16.17	2	7	0	84	429.37	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	7.45	-55.96	3	7	1	88	430.378	5	↓ MOL2 SDF SMILES Flexibase

33815267

Analogs

34603728
34603729
5929711

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.37	8.23	-103.8	2	8	0	100	423.416	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	6.21	-57.51	3	8	1	98	424.424	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	6.98	-66.68	1	8	-1	96	422.408	6	↓ MOL2 SDF SMILES Flexibase

33815268

Analogs

34603728
34603729
5929711

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.37	8.33	-100.99	2	8	0	100	423.416	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	7.01	-69.83	1	8	-1	96	422.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	6.31	-54.88	3	8	1	98	424.424	6	↓ MOL2 SDF SMILES Flexibase

35636617

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	12.94	-68.75	0	8	-1	95	444.483	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.48	11.05	-34.09	1	8	0	98	445.491	4	↓ MOL2 SDF SMILES Flexibase

35636619

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	12.6	-67.53	0	8	-1	95	444.483	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.48	10.58	-33.17	1	8	0	98	445.491	4	↓ MOL2 SDF SMILES Flexibase

13256633

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.16	10.41	-70.3	0	7	-1	86	414.457	6	↓ MOL2 SDF SMILES Flexibase

13256634

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	11.19	-70.18	0	7	-1	86	428.484	7	↓ MOL2 SDF SMILES Flexibase

14233793

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	11.04	-87.77	2	6	0	82	391.418	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.99	9.02	-70.81	3	6	1	85	392.426	2	↓ MOL2 SDF SMILES Flexibase

14233795

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	10.94	-96.18	2	6	0	82	373.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.09	9.11	-81.65	3	6	1	85	374.436	2	↓ MOL2 SDF SMILES Flexibase

4168810

Analogs

5332652

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.70	0.74	-79.35	2	9	1	113	387.416	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13635
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 13635 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13635&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "13635"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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